1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C22H20N2O4S — CID 164693999

IUPAC1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H20N2O4S/c25-20(15-5-1-3-14-4-2-9-23-19(14)15)24-10-7-22(8-11-24)16-13-18(21(26)27)29-17(16)6-12-28-22/h1-5,9,13H,6-8,10-12H2,(H,26,27)
InChIKeyMKQWODXRZDXTFI-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.70
Rot. Bonds2

About 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164693999) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164693999
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H20N2O4S/c25-20(15-5-1-3-14-4-2-9-23-19(14)15)24-10-7-22(8-11-24)16-13-18(21(26)27)29-17(16)6-12-28-22/h1-5,9,13H,6-8,10-12H2,(H,26,27)
InChIKeyMKQWODXRZDXTFI-UHFFFAOYSA-N
XLogP3.70
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164693999) is 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is MKQWODXRZDXTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-20(15-5-1-3-14-4-2-9-23-19(14)15)24-10-7-22(8-11-24)16-13-18(21(26)27)29-17(16)6-12-28-22/h1-5,9,13H,6-8,10-12H2,(H,26,27).
What are the key properties of 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164693999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).